| SpectraBase Spectrum ID |
3bsWVjgWPYx |
| Name |
TG 13:1_18:5_36:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Triacylglyceride |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1060.939791707 u |
| Formula |
C70H124O6 |
| InChI |
InChI=1S/C70H124O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-46-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-47-44-25-23-20-17-14-11-8-5-2/h8,11-12,15,17,20,25,44,49,52,58,61,67H,4-7,9-10,13-14,16,18-19,21-24,26-43,45-48,50-51,53-57,59-60,62-66H2,1-3H3/b11-8-,15-12-,20-17-,44-25-,52-49-,61-58- |
| InChIKey |
USLDCGZXNSVCMJ-MLSZTBCENA-N |
| Ion Polarity |
P |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M+NH4]+ |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCC)OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
